2785936
  -OEChem-04242401363D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.7400   -2.9233   -0.0111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.5515   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.5689    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    1.4802    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.5384    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    1.5449   -0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.5337   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.3219   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.9469    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.8776    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -1.1942   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.2347    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    3.0049   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -0.1790   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.1874    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.4766   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    0.4681    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.8001    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.9153   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -2.3213   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.9479    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    3.4395   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    3.3350   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    3.3637    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.4251   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -0.4402    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383    0.7353   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    0.7202    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302    1.3106    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2785936

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.14
10 0.69
11 0.11
12 0.03
13 0.3
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002A829000000001

> <PUBCHEM_MMFF94_ENERGY>
68.2167

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395614084969639
10967382 1 18410855443259593926
10980938 120 18409165510814461266
11132069 177 18410846681642341818
11471102 20 18410008831937959292
11543360 7 15625940996997418656
11640471 11 17345210904191847755
12236239 1 17775283842515019821
12553582 1 18339362955481077310
12654215 9 18333725797814154932
13140716 1 18338233898604194618
13583140 156 16733527425203730489
13897977 150 18337952397488330247
14178342 30 18051681437410290384
14790565 3 18338532862841423156
15099037 51 18410293584360040126
15196674 1 18410856589831343078
15219456 202 18186522107356190433
15309172 13 18410295796241765203
15536298 74 18272651246853393032
15653759 3 17168146745476444641
15848702 151 17702952404898059766
16945 1 18410856564135268918
1813 80 17626962880038768198
18186145 218 18413111658093963815
18219364 16 18334860549653823867
19049666 15 17678171590841340151
200 152 18131343081882673501
20510252 161 17405429287244020929
20645477 70 18410288082142846198
20739085 24 18192735369986809832
21267235 1 18340778039398319286
21501502 16 18194401314802119958
21639500 275 18411408519135871503
22094290 62 18411701023346076480
23184049 59 18410578378918819219
2334 1 17906452478225350742
23402539 116 18272080544574024238
23493267 7 17240761735901045905
23557571 272 13830127270372096459
23559900 14 18271532013585509812
238 59 17829844903292671925
25 1 18408601469934007159
2748010 2 18122349240050167038
335352 9 18410855430512030910
34934 24 18338228362755249178
350125 39 18049449441353339403
474 4 18412825819551884097
5104073 3 18410291445181380410
633830 44 18201731625743482317
74978 22 18340206413505140215
77492 1 17703786982032359047
7832392 63 18340486780839406302
81228 2 16535646861902011419
8272917 22 18269841917693827271
84936 182 17987510588438826521
9981440 41 17123922377419923392

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
7.49
2.64
0.92
1.22
0.25
0
-1.72
0.05
-2.01
-0.03
1.07
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.125

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$